2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile

C20H20N2 — CID 156555263

IUPAC2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile
SMILESN#CCC1CC12CN(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C20H20N2/c21-12-11-18-13-20(18)14-22(15-20)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11,13-15H2
InChIKeyIMWYADRROMKUAG-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.01
Rot. Bonds4

About 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile

2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile (PubChem CID 156555263) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile
PubChem CID156555263
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile
SMILESN#CCC1CC12CN(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C20H20N2/c21-12-11-18-13-20(18)14-22(15-20)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11,13-15H2
InChIKeyIMWYADRROMKUAG-UHFFFAOYSA-N
XLogP4.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-1-benzhydrylazetidin-2-yl]acetonitrile
CID 94847184
2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid
CID 123168994
1-(1-benzhydryl-3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine
CID 122504704
1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine
CID 71680315
5-benzhydryl-2-methyl-1-oxa-5-azaspiro[2.3]hexane
CID 167092209
1-benzhydryl-3-(sulfanylmethyl)azetidin-3-ol
CID 89059165
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
3-(anilinomethyl)-1-benzhydrylazetidin-3-ol
CID 68555934
(1S,5S)-3-benzhydryl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 6355846
(2S,5R)-1-benzhydrylpyrrolidine-2,5-dicarbonitrile
CID 11500212
1-benzhydryl-3-(chloromethyl)azetidine
CID 15015453
[(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium
CID 175691703

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile?
The IUPAC name of 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile (CID 156555263) is 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile?
The canonical SMILES for 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile is N#CCC1CC12CN(C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile?
The InChIKey is IMWYADRROMKUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2/c21-12-11-18-13-20(18)14-22(15-20)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11,13-15H2.
What are the key properties of 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile?
2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile has a molecular weight of 288.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile is sourced from PubChem (CID 156555263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).